15-Oxa-2,8,13-triazahexadecanoic acid, 12-carboxy-9,14-dioxo-16-phenyl-3-[(ph...
C33H38N4O8
2922280-86-0 Copyright (C) 2025 ACS
 45 47  0  0  1  0  0  0  0  0999 V2000
    9.2400    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   10.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500   13.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7900   13.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   14.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500   16.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400   14.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   12.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7200    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7200   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4900   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 32 33  1  0  0  0  0
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 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
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 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <cas.rn>
2922280-86-0

> <ca.index.name>
15-Oxa-2,8,13-triazahexadecanoic acid, 12-carboxy-9,14-dioxo-16-phenyl-3-[(phenylamino)carbonyl]-, 1-(phenylmethyl) ester, (3S,12S)-

> <molecular.formula>
C33H38N4O8

> <smiles.canonical>
O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)NCCCCC(NC(=O)OCC=2C=CC=CC2)C(=O)NC=3C=CC=CC3

> <smiles.isomeric>
[C@H](C(NC1=CC=CC=C1)=O)(NC(OCC2=CC=CC=C2)=O)CCCCNC(CC[C@H](NC(OCC3=CC=CC=C3)=O)C(O)=O)=O

> <molecular.weight>
618.68

> <boiling.point.predicted>
941.453±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.277±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.832±0.10    Most Acidic Temp: 25 °C

$$$$
